ChemSpider 2D Image | Benzaldehyde, (2,4,6-trichlorophenyl)hydrazone | C13H9Cl3N2

Benzaldehyde, (2,4,6-trichlorophenyl)hydrazone

  • Molecular FormulaC13H9Cl3N2
  • Average mass299.583 Da
  • Monoisotopic mass297.983124 Da
  • ChemSpider ID7837823

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1E)-1-Benzyliden-2-(2,4,6-trichlorphenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-Benzylidene-2-(2,4,6-trichlorophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-Benzylidène-2-(2,4,6-trichlorophényl)hydrazine [French] [ACD/IUPAC Name]
Benzaldehyde, (2,4,6-trichlorophenyl)hydrazone
Benzaldehyde, 2-(2,4,6-trichlorophenyl)hydrazone [ACD/Index Name]
((1E)-2-phenyl-1-azavinyl)(2,4,6-trichlorophenyl)amine
1-Benzylidene-2-(2,4,6-trichlorophenyl)hydrazine [ACD/IUPAC Name]
6958-44-7 [RN]
N-(BENZYLIDENEAMINO)-2,4,6-TRICHLORO-ANILINE

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC64713 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2261 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 6958447; Active phase: HP-5; Data type: Kovats RI; Authors: Lehmpuhl, D.W.; Birks, J.W., New gas chromatographic-electron-capture detection method for the determination of atmospheric aldehydes and ketones based on cartridge sampling and derivatization with 2,4,6-trichlorophenylhydrazine, J. Chromatogr. A, 740, 1996, 71-81.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 395.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.2±27.9 °C
Index of Refraction: 1.612
Molar Refractivity: 77.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12812.89
ACD/KOC (pH 5.5): 30327.78
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12812.45
ACD/KOC (pH 7.4): 30326.75
Polar Surface Area: 24 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 222.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-006  (Modified Grain method)
    Subcooled liquid VP: 3.02E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5095
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90757 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.182E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -5.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1857
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9393  (months      )
   Biowin4 (Primary Survey Model) :   2.9244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1128
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7875
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00403 Pa (3.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000745 
       Octanol/air (Koa) model:  0.00485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0262 
       Mackay model           :  0.0563 
       Octanol/air (Koa) model:  0.28 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6780 E-12 cm3/molecule-sec
      Half-Life =     1.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.842E+004
      Log Koc:  4.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.253 (BCF = 1791)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6070  hours   (252.9 days)
    Half-Life from Model Lake : 6.636E+004  hours   (2765 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.252           33.4         1000       
   Water     6.98            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  28.2            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement